CID 162777176

C43H33N5O2PtS — CID 162777176

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)n3c5ccccc5nc3n4-c3cc(C(C)(C)C)ccn3)c3oc4cccc5sc2c3c45)c1.[Pt+2]
InChIInChI=1S/C43H33N5O2S.Pt/c1-42(2,3)24-16-18-44-29(20-24)27-23-34(39-38-37-33(50-39)12-9-13-35(37)51-40(27)38)49-26-14-15-31-32(22-26)48(36-21-25(17-19-45-36)43(4,5)6)41-46-28-10-7-8-11-30(28)47(31)41;/h7-21H,1-6H3;/q-2;+2
InChIKeyOENFOPGPKNRCTG-UHFFFAOYSA-N
MW878.91 g/mol
LogP11.43
Rot. Bonds4

About CID 162777176

CID 162777176 (PubChem CID 162777176) has the molecular formula C43H33N5O2PtS and a molecular weight of 878.91 g/mol.

Molecular Properties

Compound NameCID 162777176
PubChem CID162777176
Molecular FormulaC43H33N5O2PtS
Molecular Weight878.91 g/mol
Exact Mass878.20
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)n3c5ccccc5nc3n4-c3cc(C(C)(C)C)ccn3)c3oc4cccc5sc2c3c45)c1.[Pt+2]
InChIInChI=1S/C43H33N5O2S.Pt/c1-42(2,3)24-16-18-44-29(20-24)27-23-34(39-38-37-33(50-39)12-9-13-35(37)51-40(27)38)49-26-14-15-31-32(22-26)48(36-21-25(17-19-45-36)43(4,5)6)41-46-28-10-7-8-11-30(28)47(31)41;/h7-21H,1-6H3;/q-2;+2
InChIKeyOENFOPGPKNRCTG-UHFFFAOYSA-N
XLogP11.43
TPSA70.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.91
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162777176?
The IUPAC name of CID 162777176 (CID 162777176) is not available.
What is the SMILES notation for CID 162777176?
The canonical SMILES for CID 162777176 is CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)n3c5ccccc5nc3n4-c3cc(C(C)(C)C)ccn3)c3oc4cccc5sc2c3c45)c1.[Pt+2].
What is the InChIKey of CID 162777176?
The InChIKey is OENFOPGPKNRCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5O2S.Pt/c1-42(2,3)24-16-18-44-29(20-24)27-23-34(39-38-37-33(50-39)12-9-13-35(37)51-40(27)38)49-26-14-15-31-32(22-26)48(36-21-25(17-19-45-36)43(4,5)6)41-46-28-10-7-8-11-30(28)47(31)41;/h7-21H,1-6H3;/q-2;+2.
What are the key properties of CID 162777176?
CID 162777176 has a molecular weight of 878.91 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777176 is sourced from PubChem (CID 162777176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).